3,4-diamino-N-(thiophen-2-ylmethyl)benzamide

C12H13N3OS — CID 67362450

IUPAC3,4-diamino-N-(thiophen-2-ylmethyl)benzamide
SMILESNc1ccc(C(=O)NCc2cccs2)cc1N
InChIInChI=1S/C12H13N3OS/c13-10-4-3-8(6-11(10)14)12(16)15-7-9-2-1-5-17-9/h1-6H,7,13-14H2,(H,15,16)
InChIKeyYEQDWZDPMJZNEZ-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.84
Rot. Bonds3

About 3,4-diamino-N-(thiophen-2-ylmethyl)benzamide

3,4-diamino-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 67362450) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 3,4-diamino-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3,4-diamino-N-(thiophen-2-ylmethyl)benzamide
PubChem CID67362450
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name3,4-diamino-N-(thiophen-2-ylmethyl)benzamide
SMILESNc1ccc(C(=O)NCc2cccs2)cc1N
InChIInChI=1S/C12H13N3OS/c13-10-4-3-8(6-11(10)14)12(16)15-7-9-2-1-5-17-9/h1-6H,7,13-14H2,(H,15,16)
InChIKeyYEQDWZDPMJZNEZ-UHFFFAOYSA-N
XLogP1.84
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-bromo-N-(thiophen-2-ylmethyl)benzamide
CID 61093192
3-bromo-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 79460548
2-(aminomethyl)-N-(thiophen-2-ylmethyl)pyridine-4-carboxamide
CID 112522093
4-amino-N-(thiophen-2-ylmethyl)pyridine-2-carboxamide
CID 62153900
5-tert-butyl-1-N,3-N-bis(thiophen-2-ylmethyl)benzene-1,3-dicarboxamide
CID 2801009
2-amino-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 62075015
2-methyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 44782557
4-formamido-N-(thiophen-2-ylmethyl)benzamide
CID 168653022
2,3-diethyl-N-(thiophen-2-ylmethyl)quinoxaline-6-carboxamide
CID 22588071
3-ethoxy-4-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 39045573
3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60821661
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 3,4-diamino-N-(thiophen-2-ylmethyl)benzamide (CID 67362450) is 3,4-diamino-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 3,4-diamino-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 3,4-diamino-N-(thiophen-2-ylmethyl)benzamide is Nc1ccc(C(=O)NCc2cccs2)cc1N.
What is the InChIKey of 3,4-diamino-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is YEQDWZDPMJZNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c13-10-4-3-8(6-11(10)14)12(16)15-7-9-2-1-5-17-9/h1-6H,7,13-14H2,(H,15,16).
What are the key properties of 3,4-diamino-N-(thiophen-2-ylmethyl)benzamide?
3,4-diamino-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 247.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 67362450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).